ethyl 3-[(3-chlorophenyl)methyl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 463999
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-3-31-23(30)24(13-18-6-4-7-19(25)12-18)10-5-11-27(16-24)22(29)20-15-28-14-17(2)8-9-21(28)26-20/h4,6-9,12,14-15H,3,5,10-11,13,16H2,1-2H3
• InChIKey: FXILCVPHBIFKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4180565
• LogD (pH = 7.4): 4.4268517
• Log P: 4.426965
• 摩尔折射率: 121.2248 cm^3
• 极化性: 45.974632 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.36
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4